 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 12 2018 13:43:46) complex           
 executed on             LinuxGNU date 2019.06.30  23:01:56
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)


 POSCAR:  H  C                                   
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.537  0.406  0.360-   5 1.11
   2  0.392  0.483  0.442-   5 1.07
   3  0.557  0.565  0.443-   5 1.10
   4  0.529  0.415  0.536-   5 1.07
   5  0.502  0.470  0.445-   4 1.07   2 1.07   3 1.10   1 1.11


IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.




Automatic generation of k-mesh.
 generate k-points for:    2    2    2
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.025657  0.024355  0.025139      2.000000
 -0.025657  0.025851  0.024531      2.000000
  0.025657 -0.025851  0.026120      2.000000
 -0.025657 -0.024355  0.025512      2.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 286720
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3731
   dimension x,y,z NGX =    64 NGY =   70 NGZ =   64
   dimension x,y,z NGXF=   128 NGYF=  140 NGZF=  128
   support grid    NGXF=   128 NGYF=  140 NGZF=  128
   ions per type =               4   1
   NGX,Y,Z   is equivalent  to a cutoff of  10.92, 11.68, 10.78 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.84, 23.36, 21.55 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   H  C                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = a         normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  15.89 16.25 16.10*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =      1;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 2.0000    time-step for ionic-motion
   TEIN   =   50.0    initial temperature
   TEBEG  =   50.0;   TEEND  =  50.0 temperature during run
   SMASS  =   0.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.79E+14 period in steps = 40.00 mass=   0.123E-29a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 12.01
  Ionic Valenz
   ZVAL   =   1.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  50

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     191.59      1292.88
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.332145  0.627663  1.500997  0.110320
  Thomas-Fermi vector in A             =   1.228903

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :      957.93
      direct lattice vectors                 reciprocal lattice vectors
     9.743894238  0.000000000  0.000000000     0.102628372 -0.002993463  0.001215571
     0.290483533  9.958984769  0.000000000     0.000000000  0.100411841 -0.001961945
    -0.111296379  0.192879596  9.871529266     0.000000000  0.000000000  0.101301427

  length of vectors
     9.743894238  9.963220278  9.874040686     0.102679215  0.100431007  0.101301427



 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.02565709  0.02435459  0.02513876       0.250
  -0.02565709  0.02585133  0.02453098       0.250
   0.02565709 -0.02585133  0.02611974       0.250
  -0.02565709 -0.02435459  0.02551195       0.250

 k-points in reciprocal lattice and weights: read from INCAR                         
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250

 position of ions in fractional coordinates (direct lattice) 
   0.53670181  0.40556903  0.35959085
   0.39247013  0.48303140  0.44241883
   0.55663712  0.56522110  0.44345910
   0.52867794  0.41486114  0.53625140
   0.50223318  0.46957273  0.44473422

 position of ions in cartesian coordinates  (Angst):
   5.30735562  4.10841355  3.54971158
   3.91526052  4.89583589  4.36735041
   5.53864530  5.71456258  4.37761946
   5.21220945  4.23502774  5.29362141
   4.98061285  4.76224781  4.39020686



--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   17402
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   17395
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   17373
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   17410

 maximum and minimum number of plane-waves per node :      4363     4328

 maximum number of plane-waves:     17410
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   15
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    51154. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2583. kBytes
   fftplans  :       7000. kBytes
   grid      :      11005. kBytes
   one-center:          6. kBytes
   wavefun   :        560. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 33   NGZ = 33
  (NGX  =128   NGY  =140   NGZ  =128)
  gives a total of  33759 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          278 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.180
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0017: real time    0.0017


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1817: real time    0.1822
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2893: real time    0.2901
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4731: real time    0.4742

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1825454E+02  (-0.1921091E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.25289086
  Ewald energy   TEWEN  =       128.41436233
  -Hartree energ DENC   =      -242.99737715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        22.04571047
  PAW double counting   =       117.05815612     -117.66307307
  entropy T*S    EENTRO =        -0.02830882
  eigenvalues    EBANDS =       -85.86957830
  atomic energy  EATOM  =       197.04175453
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        18.25453698 eV

  energy without entropy =       18.28284580  energy(sigma->0) =       18.26397326


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2445       2 -46.8992       3 -46.3829       4 -46.9763       5 -66.5606



 E-fermi :  -0.7031     XC(G=0):  -1.0134     alpha+bet : -0.2199


 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -21.7300      2.00000
      2     -10.5648      2.00000
      3      -8.4339      2.00000
      4      -5.7385      2.00000
      5      -0.6264      0.40085
      6       0.7016     -0.00000
      7       1.1727     -0.00000
      8       1.5725     -0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7285      2.00000
      2      -3.5432      2.00000
      3      -1.8050      2.00000
      4      -0.1610     -0.00086
      5       1.0832     -0.00000
      6       1.4127     -0.00000
      7       1.9104     -0.00000
      8       2.7673     -0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -21.4404      2.00000
      2      -9.6555      2.00000
      3      -8.5898      2.00000
      4      -6.3687      2.00000
      5      -0.6134      0.31946
      6       0.7513     -0.00000
      7       1.2404     -0.00000
      8       1.3467     -0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -21.8152      2.00000
      2     -11.8061      2.00000
      3     -11.2025      2.00000
      4      -9.6220      2.00000
      5      -0.7367      1.28055
      6       0.5891     -0.00000
      7       0.7854     -0.00000
      8       1.1044     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 -2.418  -4.179  -0.001  -0.001   0.000
 -4.179  -7.135  -0.003  -0.004   0.001
 -0.001  -0.003  -0.335   0.003  -0.001
 -0.001  -0.004   0.003  -0.333  -0.001
  0.000   0.001  -0.001  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:           1
  1.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0247: real time    0.0247
    FORLOC:  cpu time    0.0069: real time    0.0069
    FORNL :  cpu time    0.0227: real time    0.0228
    STRESS:  cpu time    0.2152: real time    0.2158
    FORCOR:  cpu time    0.1735: real time    0.1739
    FORHAR:  cpu time    0.0646: real time    0.0648
    MIXING:  cpu time    0.0056: real time    0.0056
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.25289     0.25289     0.25289
  Ewald      47.11630    41.60743    39.69059     2.02697     0.34861    -1.12592
  Hartree    51.33283    47.33812    46.28243    -0.28256    -0.05882    -0.87347
  E(xc)     -24.14302   -24.14238   -24.16612     0.01358     0.01130    -0.01262
  Local    -149.48371  -139.52681  -137.55255     0.18674     1.01058     1.39855
  n-local    -3.62425    -3.42122    -3.62729     0.13951     0.17171    -0.18970
  augment     0.30733     0.30575     0.30660    -0.00212    -0.00113     0.00366
  Kinetic    58.78475    58.12842    58.37042    -0.96381    -0.22122     1.15210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.45689   -19.45780   -20.44303     1.11831     1.26104     0.35259
  in kB     -32.54257   -32.54409   -34.19194     1.87042     2.10914     0.58973
  external pressure =      -33.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -33.06 kB
  Total+kin.   -32.527     -32.493     -34.172       1.853       2.121       0.596

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      957.93
      direct lattice vectors                 reciprocal lattice vectors
     9.743894238  0.000000000  0.000000000     0.102628372 -0.002993463  0.001215571
     0.290483533  9.958984769  0.000000000     0.000000000  0.100411841 -0.001961945
    -0.111296379  0.192879596  9.871529266     0.000000000  0.000000000  0.101301427

  length of vectors
     9.743894238  9.963220278  9.874040686     0.102679215  0.100431007  0.101301427


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.858E+01 0.177E+02 0.237E+02   0.166E+02 -.331E+02 -.433E+02   -.626E+00 0.137E+01 0.181E+01   -.240E+01 0.472E+01 0.588E+01
   0.313E+02 -.390E+01 0.130E+01   -.599E+02 0.800E+01 -.164E+01   0.286E+01 -.271E+00 0.119E+00   0.813E+01 -.112E+01 0.105E-01
   -.156E+02 -.269E+02 0.419E+00   0.289E+02 0.499E+02 -.914E+00   -.128E+01 -.213E+01 -.158E-01   -.394E+01 -.689E+01 0.570E-01
   -.681E+01 0.154E+02 -.272E+02   0.133E+02 -.298E+02 0.515E+02   -.553E+00 0.143E+01 -.252E+01   -.170E+01 0.404E+01 -.686E+01
   -.224E+01 -.356E+01 0.617E+01   0.117E+01 0.494E+01 -.568E+01   0.569E+00 0.172E+00 -.426E+00   0.990E+00 0.485E-01 -.144E+01
 -----------------------------------------------------------------------------------------------
   -.194E+01 -.128E+01 0.445E+01   0.000E+00 -.355E-14 0.000E+00   0.967E+00 0.574E+00 -.103E+01   0.109E+01 0.795E+00 -.235E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.30736      4.10841      3.54971         5.015184     -9.288135    -11.868920
      3.91526      4.89584      4.36735       -17.706628      2.706202     -0.211675
      5.53865      5.71456      4.37762         8.110414     14.059300     -0.453800
      5.21221      4.23503      5.29362         4.207091     -8.982089     14.972994
      4.98061      4.76225      4.39021         0.486103      1.596214     -1.368809
 -----------------------------------------------------------------------------------
    total drift:                                0.112164      0.091491      1.069790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        18.25453698 eV

  energy  without entropy=       18.28284580  energy(sigma->0) =       18.26397326



--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1718: real time    0.1723


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         860516091                0                0
           RANDOM_SEED =         860516091               30                0
   IONSTEP:  cpu time    0.0024: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        18.254537  see above
  kinetic energy EKIN   = ****************
  kin. lattice  EKIN_LAT=         0.000000  (temperature******** K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    = ****************
  ---------------------------------------------------
  total energy   ETOTAL = **************** eV

  maximum distance moved by ions :      0.56E+50


 mean value of Nose-termostat <S>:********** mean value of <T> :**********
 mean temperature <T/S>/<1/S>  :**********

    WAVPRE:  cpu time    0.0429: real time    0.0430
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.0270: real time    0.0271
     LOOP+:  cpu time    1.2345: real time    1.2375
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    52274. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2583. kBytes
   fftplans  :       7000. kBytes
   grid      :      11005. kBytes
   one-center:          6. kBytes
   wavefun   :       1680. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.979
                            User time (sec):        1.861
                          System time (sec):        0.118
                         Elapsed time (sec):        1.987
  
                   Maximum memory used (kb):       46628.
                   Average memory used (kb):           0.
  
                          Minor page faults:        19008
                          Major page faults:            0
                 Voluntary context switches:           37
